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Chemical ID: 5690067
Chemical ID:
5690067
Name [?]:
N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-3-(methyl-phenyl-sulfamoyl)-benzamide
SMILES [?]:
CN(c1ccccc1)S(=O)(=O)c2cccc(c2)C(=O)Nc3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C22H20N2O5S/c1-24(18-7-3-2-4-8-18)30(26,27)19-9-5-6-16(14-19)22(25)23-17-10-11-20-21(15-17)29-13-12-28-20/h2-11,14-15H,12-13H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,14,15,4,8,13,22,23,29,28,17,26,16,21,3,12,24,25,18,20,2,19,10,11,30,27,9/E:(3,4)(7,8)(26,27)/CRV:30.6/rA:30cCNCCCCCCSOOCCCCCCCONCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;d9;d9;s9;s12;d13;s14;d15;d12s16;s16;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s27;s28;s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20N2O5S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5 |
Area: | 618.822 |
Solvation: | -4.9705 |
Coulombic: | -45.4811 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 424.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.87 |
LogP (Chemaxon): | 3.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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